methyl 6-{[3-(2-phenylpyridin-4-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate

• ChemBase编号: 447326
• 分子式: C23H23N3O2
• 平均质量: 373.44762
• 单一同位素质量: 373.17902699
• SMILES: n1c(C(=O)OC)cccc1CN1CC(c2cc(ncc2)c2ccccc2)CC1
• Canonical SMILES: COC(=O)c1cccc(n1)CN1CCC(C1)c1ccnc(c1)c1ccccc1
• InChI: InChI=1S/C23H23N3O2/c1-28-23(27)21-9-5-8-20(25-21)16-26-13-11-19(15-26)18-10-12-24-22(14-18)17-6-3-2-4-7-17/h2-10,12,14,19H,11,13,15-16H2,1H3
• InChIKey: CCQKHTIIYAVLML-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: methyl 6-{[3-(2-phenylpyridin-4-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate
• IUPAC传统名: methyl 6-{[3-(2-phenylpyridin-4-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate
• 别名: methyl 6-{[3-(2-phenylpyridin-4-yl)pyrrolidin-1-yl]methyl}pyridine-2-carboxylate

理论计算性质

JChem

• 质子受体: 4
• 质子供体: 0
• LogD (pH = 5.5): 1.4005011
• LogD (pH = 7.4): 3.1583452
• Log P: 3.6877468
• 摩尔折射率: 108.2898 cm^3
• 极化性: 43.4591 Å^3
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 0
• Log P: 2.99
• LOG S: -3.47
• 极化表面积: 55.32 Å^2
• 可自由旋转的化学键: 6